22238091
  -OEChem-05092412343D

 34 34  0     0  0  0  0  0  0999 V2000
   -1.6003   -1.7974   -0.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    1.7009    0.5713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735    1.9314   -0.4918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.3749    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513   -1.3670   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5611   -0.9367   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    0.8554    0.5632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125   -0.4855   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    1.2563    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.8262    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176    1.4426   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136   -2.7740   -0.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.9394   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.5662    0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0102    2.4784   -0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8521    0.0559    0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    1.6202    1.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    2.2806    0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.6841   -1.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2009    2.2722   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3236   -3.3813    0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1348   -3.2462   -1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907   -2.8158   -1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -0.9749   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9527   -0.2804    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -1.9291    0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7673    1.1628   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5659    2.2596   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0442   -2.9211    0.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.9769    1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -3.4344    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611    3.0897   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    3.1426   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273    1.8351   -1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22238091

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
6
7
14
8
3
9
16
10
12
11
15
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 0.27
12 0.14
13 0.14
14 0.28
15 0.28
18 0.15
2 -0.36
27 0.36
28 0.36
3 -0.99
4 -0.14
5 -0.14
6 0.08
7 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0153538B00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1085

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410292536060829217
10967382 1 18196374719267535930
11206711 2 18054787557321206261
11680986 33 18342738490595987034
12138202 97 18261399897100979259
12730499 353 17827919526017092485
13140716 1 18413674621190685250
13380535 21 18339937011729211888
13380535 76 18340478993641595147
13380536 305 18266176119808826033
14614273 12 18266745860063272881
14648413 74 18410577271065358730
14911166 2 18269278958854948950
15279308 100 18409169883270653260
15490181 8 18199478679115617121
16945 1 18269285560119494930
17134986 127 18409171038749069204
17844478 74 18048043161618076370
18186145 218 18268705018191422053
193761 8 18412547643073263370
20511035 2 18271514369110524514
20588541 1 18267590100315287302
20645477 70 17910380703218607925
21501502 16 18411416258303097786
22182313 1 18270972352906636950
2334 1 18269558406575421210
23402539 116 17695339283672133206
23558518 356 18187646971854427931
23559900 14 18200888284205717678
241688 4 17261883143843696762
25 1 18267297634554118093
2748010 2 18342462590191219410
3060560 45 18121770635030577533
3250762 1 18409740559828347227
350125 39 18339091500388378418
53812653 8 17977950408123518528
559249 180 18336828706382049172
81228 2 18116149068496138819
90316 7 16396577937965516841

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.15
3.18
0.84
1.77
0.93
0.01
-3.27
-0.79
0.03
-0.31
0.16
0.01
0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.909

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$